MMsINC Database Search


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MMsINC code: MMs00919728

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1onc(c1)C(=O)NC1CCCCC1

InChI:

InChI=1/C16H17ClN2O2/c17-12-8-6-11(7-9-12)15-10-14(19-21-15)16(20)18-13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9587 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -4.93089	SlogP: 4.0575	Reactive groups: 0

Topological Properties
Globularity: 0.0272042	Sterimol/B1: 2.4525	Sterimol/B2: 2.88032	Sterimol/B3: 3.56066
Sterimol/B4: 4.94086	Sterimol/L: 19.2673

Surface and Volume Properties
Accessible surface: 545.965	Positive charged surface: 302.146	Negative charged surface: 243.818	Volume: 283.75
Hydrophobic surface: 473.845	Hydrophilic surface: 72.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.